Protein Response Effects on Cofactor Excitation Energies from First Principles: Augmenting Subsystem Time-Dependent Density-Functional Theory with Many-Body Expansion Techniques
Author:
Affiliation:
1. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany
Funder
Deutsche Forschungsgemeinschaft
Verband der Chemischen Industrie
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00551
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1. Review of Proteinochromism Modeling in Computational Chemistry
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3. Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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